element(s): ['Cu', 'Ti'] AFLOW prototype label: A3B2_tI10_139_ae_e Parameter names: ['a', 'c/a', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1589', '4.6992624', '0.79055953', '0.60362704'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.79055953] [0. 0. 0.60362704]] spacegroup = 139 cell = [[3.1589, 0, 0], [0, 3.1589, 0], [0, 0, 14.8445]] ========================================= Step Time Energy fmax BFGS: 0 15:30:09 -123.982084 11.481095 BFGS: 1 15:30:09 -125.066531 9.495660 BFGS: 2 15:30:09 -125.849227 7.710151 BFGS: 3 15:30:09 -126.439088 6.275216 BFGS: 4 15:30:09 -126.854331 4.946318 BFGS: 5 15:30:09 -127.152473 3.871201 BFGS: 6 15:30:09 -127.355209 2.920171 BFGS: 7 15:30:09 -127.492348 2.120257 BFGS: 8 15:30:09 -127.583209 1.455258 BFGS: 9 15:30:09 -127.645497 0.919387 BFGS: 10 15:30:09 -127.692390 0.940231 BFGS: 11 15:30:09 -127.733003 1.143401 BFGS: 12 15:30:10 -127.773017 1.265927 BFGS: 13 15:30:10 -127.814111 1.312259 BFGS: 14 15:30:10 -127.855795 1.303171 BFGS: 15 15:30:10 -127.898648 1.239107 BFGS: 16 15:30:10 -127.938635 1.160496 BFGS: 17 15:30:10 -127.976791 1.052980 BFGS: 18 15:30:10 -128.012090 0.926931 BFGS: 19 15:30:10 -128.042624 0.763334 BFGS: 20 15:30:10 -128.067808 0.604390 BFGS: 21 15:30:10 -128.087332 0.432502 BFGS: 22 15:30:10 -128.101221 0.276645 BFGS: 23 15:30:10 -128.109922 0.128214 BFGS: 24 15:30:10 -128.113836 0.041694 BFGS: 25 15:30:10 -128.114348 0.056421 BFGS: 26 15:30:11 -128.114447 0.047444 BFGS: 27 15:30:11 -128.114551 0.024920 BFGS: 28 15:30:11 -128.114582 0.002244 BFGS: 29 15:30:11 -128.114583 0.000169 BFGS: 30 15:30:11 -128.114583 0.000010 BFGS: 31 15:30:11 -128.114583 0.000000 BFGS: 32 15:30:11 -128.114583 0.000000 Minimization converged after 32 steps. Maximum force component: 4.26627885344411e-09 eV/Angstrom Maximum stress component: 1.267251679766351e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.44334220e-33 1.27736689e-31 7.88735225e-01] [3.20725219e-33 4.79012584e-32 2.11264775e-01] [5.00000000e-01 5.00000000e-01 2.88735225e-01] [5.00000000e-01 5.00000000e-01 7.11264775e-01] [5.66487403e-34 2.55473378e-31 6.06044057e-01] [8.03856891e-34 0.00000000e+00 3.93955943e-01] [5.00000000e-01 5.00000000e-01 1.06044057e-01] [5.00000000e-01 5.00000000e-01 8.93955943e-01]] cellpar = Cell([[3.0878399549202102, -5.022984771386555e-37, -2.6196588732919665e-31], [-6.552289483929182e-36, 3.0878399549202107, 3.0630973775769427e-16], [-1.7495157093382982e-32, 1.353403564540857e-15, 16.685191932879142]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.47338089e-42 3.46055175e-25 4.26627885e-09] [ 4.47338089e-42 -3.46055175e-25 -4.26627885e-09] [-1.52242264e-31 3.46055175e-25 4.26627885e-09] [ 1.52242264e-31 -3.46055175e-25 -4.26627885e-09] [-1.52242264e-31 -4.62583850e-26 -5.70280655e-10] [-9.51514149e-32 4.62580805e-26 5.70280655e-10] [ 5.70908490e-32 -4.62583850e-26 -5.70280655e-10] [-5.70908490e-32 4.62580805e-26 5.70280655e-10]] stress = [1.26725168e-10 1.26725168e-10 1.06246374e-10 1.68071310e-25 3.82784596e-33 5.86766080e-48] energy per atom = -12.811458268882314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0